224004 -OEChem-05122414593D 62 65 0 1 0 0 0 0 0999 V2000 4.2754 -0.6613 -0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5552 0.0090 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7735 0.3752 1.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -0.2334 0.1276 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3641 1.0673 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0613 1.0102 0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8547 -0.2058 -0.2564 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6167 -0.2339 -0.3655 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2922 1.0637 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3235 -1.5155 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 -1.4774 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 2.3224 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 0.0729 0.4224 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0060 2.1834 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.3381 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -1.4460 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 1.5919 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -0.2607 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 1.1466 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 -0.3193 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 -1.4305 -0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4970 -0.0874 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5791 -2.5838 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 -0.4160 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -1.2744 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9515 -1.0355 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1578 -0.2202 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 1.1217 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 0.9239 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 1.0246 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -1.6898 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 -2.3897 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -1.5276 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -2.3721 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 3.2222 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 2.3827 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 -0.1733 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 3.0215 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 2.5568 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 3.2168 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 2.4609 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 -1.4653 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -2.3851 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 1.8413 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 2.0275 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 0.6035 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -1.1550 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.2987 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 1.2490 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 2.0210 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 0.4640 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -1.2818 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 -0.2282 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 -1.5583 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 -2.6119 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -3.5455 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 -2.4831 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -2.3253 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5028 -1.0421 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0241 -1.2648 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6653 -1.6690 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2489 0.0092 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 22 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 224004 > 0.8 > 1 2 3 4 > 9 1 -0.43 13 0.28 19 0.06 2 -0.57 21 0.06 22 0.45 24 0.66 25 0.06 3 -0.57 > 5 > 7 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 5 6 7 13 14 17 rings 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 15 rings 6 8 9 16 19 21 22 rings > 26 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 00036B0400000001 > 79.2294 > 35.612 > 10 15 18271514378370333880 10319926 262 18340192025628618824 10366900 7 13767920230333699957 11315181 36 18113338608826354317 11524674 6 16917348142785536318 11646440 116 17989210339052246568 12166972 35 17603871130231897300 12236239 1 18410012156189781828 12403259 415 18114169852549665708 12516196 113 18411980248540645928 12616971 3 17774716562765325964 12633257 1 16486971842827761281 13140716 1 18267301126067117570 13288520 33 18409448072444265117 13685833 64 18410575085443891786 13782708 43 17748821938491708970 13862211 1 18411698833229448575 14251764 18 18260829319881342982 14341114 176 18410012152148353472 14849402 71 18266744756642624792 14955137 171 18272933834227003920 15196674 1 18410574032744549857 15788980 27 17846494846553129908 16087824 20 18264488379048163669 17349148 13 17676487250222048361 18608769 82 18410293627362519066 18681886 176 18335978744626792480 18927931 339 18412545405463783375 20028762 73 18343018938643653598 21033648 29 17488724710693840040 21130935 74 18201720678041312434 21150785 3 16950568787987724934 21236236 1 18341049623154998616 21267235 1 18409453582860821744 21279426 13 18195808458448425622 21792934 111 18412543228648814689 22182313 1 17845942809932494108 23035841 295 18333450928565873218 23402539 116 18343576348120021526 23522609 53 18119280369864322916 23559900 14 18410285904705326721 3004659 81 18186239537658834364 335352 9 18411135822930136141 3383291 50 18334571378349836554 350125 39 18411420626601706168 392239 28 18410302432203342027 4340502 62 15123516929565280062 465052 167 18342741823764772470 5104073 3 18342457075290052161 59755656 215 18335139761014594470 59755656 520 17530684320662343755 636775 8 18335432270532558454 > 517.46 16.27 2.26 1.03 15.45 0.44 -0.4 -7.59 3.6 -1.61 0.22 -0.11 -0.11 0.63 > 1089.794 > 288.2 > 2 5 10 $$$$